Avitriptan - Moligand™, ≥98% , Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor, CAS No.151140-96-4, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor

CAS: 151140-96-4 Cat. No.: A607820 Formule: C₂₂H₃₀N₆O₃S Poids moléculaire: 458.58

GRADE & PURITY Moligand™, ≥98%

Synonyms

6RS056L04P | 1H-Indole-5-methanesulfonamide, 3-[3-[4-(5-methoxy-4-pyrimidinyl)-1-piperazinyl]propyl]-N-methyl- | 3-(3-(4-(5-Methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-N-methylindole-5-methanesulfonamide | UNII-6RS056L04P | 1H-Indole-5-methanesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Avitriptan is a 5-HT1B/1D receptor agonist, with pKis of 7.44 ( 5-HT1B rat), 7.68 ( 5-HT1B human) and 8.36 ( 5-HT1D human). Avitriptan constricts the isolated coronary artery. Avitriptan can be used for migraines

Specifications

Synonymes

6RS056L04P | 1H-Indole-5-methanesulfonamide, 3-[3-[4-(5-methoxy-4-pyrimidinyl)-1-piperazinyl]propyl]-N-methyl- | 3-(3-(4-(5-Methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-N-methylindole-5-methanesulfonamide | UNII-6RS056L04P | 1H-Indole-5-methanesulfonamide

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC

IUPAC Name

1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

InChIKey

WRZVGHXUPBWIOO-UHFFFAOYSA-N

INCHI

1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3

Isomères SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC

CAS alternatif

151140-96-4

Termes d'entrée MeSH

3-(3-(4--(5-methoxy-4-pyrimidinyl)-1-piperazinyl)propyl)-N-methyl-1H-indole-5-methanesulfonamide fumarate;avitriptan;BMS 180048;BMS-180048

Poids moléculaire

458.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: N-arylpiperazines 3-alkylindoles Dialkylarylamines Alkyl aryl ethers N-alkylpiperazines Aminopyrimidines and derivatives Aralkylamines Substituted pyrroles Organosulfonamides Organic sulfonamides Imidolactams Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triptan - N-arylpiperazine - 3-alkylindole - Indole - Dialkylarylamine - Alkyl aryl ether - N-alkylpiperazine - Aminopyrimidine - Aralkylamine - Imidolactam - Benzenoid - 1,4-diazinane - Organic sulfonic acid amide - Organosulfonic acid amide - Piperazine - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Pyrrole - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

HTR1B Tclin 5-hydroxytryptamine receptor 1B (0 Activities)

Discover Target: HTR1B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR1D Tclin 5-hydroxytryptamine receptor 1D (0 Activities)

Discover Target: HTR1D

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR1A Tclin 5-hydroxytryptamine receptor 1A (0 Activities)

Discover Target: HTR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriétés chimiques et physiques

• Poids moléculaire: 458.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 458.21 Da
• Monoisotopic Mass: 458.21 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 682.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1